3-(diethoxymethyl)heptane

C12H26O2 — CID 12504289

IUPAC3-(diethoxymethyl)heptane
SMILESCCCCC(CC)C(OCC)OCC
InChIInChI=1S/C12H26O2/c1-5-9-10-11(6-2)12(13-7-3)14-8-4/h11-12H,5-10H2,1-4H3
InChIKeyYAKJLGHDDRZRSJ-UHFFFAOYSA-N
MW202.34 g/mol
LogP3.60
Rot. Bonds9

About 3-(diethoxymethyl)heptane

3-(diethoxymethyl)heptane (PubChem CID 12504289) has the molecular formula C12H26O2 and a molecular weight of 202.34 g/mol. Its IUPAC name is 3-(diethoxymethyl)heptane.

Molecular Properties

Compound Name3-(diethoxymethyl)heptane
PubChem CID12504289
Molecular FormulaC12H26O2
Molecular Weight202.34 g/mol
Exact Mass202.19
IUPAC Name3-(diethoxymethyl)heptane
SMILESCCCCC(CC)C(OCC)OCC
InChIInChI=1S/C12H26O2/c1-5-9-10-11(6-2)12(13-7-3)14-8-4/h11-12H,5-10H2,1-4H3
InChIKeyYAKJLGHDDRZRSJ-UHFFFAOYSA-N
XLogP3.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(diethoxymethyl)heptane?
The IUPAC name of 3-(diethoxymethyl)heptane (CID 12504289) is 3-(diethoxymethyl)heptane.
What is the SMILES notation for 3-(diethoxymethyl)heptane?
The canonical SMILES for 3-(diethoxymethyl)heptane is CCCCC(CC)C(OCC)OCC.
What is the InChIKey of 3-(diethoxymethyl)heptane?
The InChIKey is YAKJLGHDDRZRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2/c1-5-9-10-11(6-2)12(13-7-3)14-8-4/h11-12H,5-10H2,1-4H3.
What are the key properties of 3-(diethoxymethyl)heptane?
3-(diethoxymethyl)heptane has a molecular weight of 202.34 g/mol, XLogP of 3.60, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethoxymethyl)heptane is sourced from PubChem (CID 12504289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).